HRID686002

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

HCID8028

Tetrahydrofuran

C4H8O

HCID10001

1-Propanamine, 3,3,3-trifluoro- (9CI)

C3H6F3N

HCID81531

Diisopropylethylamine

C8H19N

HCID204484

Propylphosphonic acid

C3H9O3P

结构：Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc1ccn2nc(C(=O)O)nc2c1

HCID67775133

未命名化合物

PRODUCTS

生成物

结构：Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc1ccn2nc(C(=O)NCCC(F)(F)F)nc2c1

HCID57377744

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-c7d06c966f214561832359421950d1d7
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (3/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (3/10)

反应 SMILES

[C:51](=[O:52])([OH:53])[O-:54].[CH2:35]([N:36]([CH:37]([CH3:38])[CH3:39])[CH:40]([CH3:41])[CH3:42])[CH3:43].[CH2:44]([P:45]([OH:46])(=[O:47])[OH:48])[CH2:49][CH3:50].[F:28][C:29]([CH2:30][CH2:31][NH2:32])([F:33])[F:34].[N:1]1([C:5](=[O:6])[c:7]2[cH:8][n:9][n:10]([CH3:27])[c:11]2[C:12](=[O:13])[NH:14][c:15]2[cH:16][c:17]3[n:18]([cH:19][cH:20]2)[n:21][c:22]([C:24](=[O:25])[OH:26])[n:23]3)[CH2:2][CH2:3][CH2:4]1.[Na+:55].[O:56]1[CH2:57][CH2:58][CH2:59][CH2:60]1>>[N:1]1([C:5](=[O:6])[c:7]2[cH:8][n:9][n:10]([CH3:27])[c:11]2[C:12](=[O:13])[NH:14][c:15]2[cH:16][c:17]3[n:18]([cH:19][cH:20]2)[n:21][c:22]([C:24](=[O:26])[NH:32][CH2:31][CH2:30][C:29]([F:28])([F:33])[F:34])[n:23]3)[CH2:2][CH2:3][CH2:4]1